N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 421123
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(C(=O)N(Cc2nc(on2)CC)C)cc(nc2c1cccc2)c1c[nH]nc1
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1cc(nc2c1cccc2)c1c[nH]nc1)C
• InChI: InChI=1S/C19H18N6O2/c1-3-18-23-17(24-27-18)11-25(2)19(26)14-8-16(12-9-20-21-10-12)22-15-7-5-4-6-13(14)15/h4-10H,3,11H2,1-2H3,(H,20,21)
• InChIKey: OPEFNCTUWGEYEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.243639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.601017
• LogD (pH = 7.4): 2.6010957
• Log P: 2.6011028
• 摩尔折射率: 101.1097 cm^3
• 极化性: 39.528534 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.2
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5